Presenter 1: Martin Stroet (Research Fellow, Mark group, SCMB)

Title: Recent developments and future direction of the Automated Topology Builder

Abstract: The ability to accurately model molecular systems with classical modelling techniques is critically dependent on how well the interaction parameters used can reproduce the properties of interest. Highly optimised and well-validated interaction parameters are available for common biomolecules (amino acids, sugars, lipids etc.) but not for heterogeneous classes of molecules such as those used in drug discovery and the design of novel materials. The Automated Topology Builder (ATB, provides force field parameters for arbitrary organic molecules suitable for use in molecular simulations, computational drug design and x-ray refinement. In this presentation the validation results for the latest version of the ATB (ATB3.0) will be discussed (Figure 1) along with a roadmap for further improvement of the ATB and a discussion of the challenges of validating force fields against the available experimental data.

Bio: Martin has been associated with the MD group of Prof. Alan Mark here at UQ since 2010 where he started as a Summer Research. Earlier this year he was awarded a PhD and currently holds a post-doc position within the group. Martin’s research has focused on the development of methods for the parameterisation of classical force fields, which have been implemented within the web-accessible parameterisation tool the Automated Topology Builder.

Presenter 2: Saiyu Bu (Visiting PhD student, Bernhardt group, AIBN)

Title: Theoretical Exploration of 2D Stable Structures of Carbon Nitrides

Abstract: Two-dimensional (2D) carbon nitrides, with a good application prospect, is a rising star in 2D material area. Considering the necessity and significance of systematic study for the formation mechanism and structural regularity of stable 2D carbon nitrides materials, we conducted first principles calculations with a global optimization method to explore 2D stable structures of carbon nitrides at various C/N ratios. A configuration transformation from non-porous to porous at C/N=3 has been found. The reason is that graphitic-N with N-N pair larger than 2A has lower formation energy, but pyridinic-N has a lower formation energy than graphitic-N at a short N-N distance (2A). What’s more, Pyridinic-N in hexagonal hole has lower formation energy than that in triangular hole, and the smallest hole has the lowest formation energy. Another interesting result is also revealed that using different precursor can lead to different thermodynamic equilibrium 2D CN materials. We also found some carbon nitrides with graphitic-N, such as C12N and C3N, and the pyridinic-N’s carbon nitrides with triangular or hexagonal hole are semiconductor. The hole structures of 2D CxNy may have an application in catalytic substrate.

Bio: Saiyu Bu is a visiting reasearch student in Bernhardt’s group of AIBN, whose main research interests mainly focus on the growth and mechanism of two-dimensional materials, such as graphene and carbon nitrides. She from East China Normal Univeristy and her supervisor is Dr. Qinghong Yuan.